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MassBank Record: EQ358708

Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ358708
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3587

CH$NAME: Triphenylphosphine oxide
CH$NAME: Triphenylphosphineoxide
CH$NAME: (diphenylphosphoroso)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15OP
CH$EXACT_MASS: 278.08605
CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
CH$LINK: CAS 791-28-6
CH$LINK: CHEBI 36601
CH$LINK: PUBCHEM CID:13097
CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12549
CH$LINK: COMPTOX DTXSID2022121

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 391.2839
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0933
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-014i-9000000000-cace120a7aa714958e09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.023 C4H3+ 1 51.0229 0.66
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.55
  55.0179 C3H3O+ 1 55.0178 0.34
  55.0542 C4H7+ 1 55.0542 -0.12
  57.0699 C4H9+ 1 57.0699 0.06
  62.0152 C5H2+ 1 62.0151 0.94
  63.0229 C5H3+ 1 63.0229 0.21
  65.0386 C5H5+ 1 65.0386 0.21
  67.0542 C5H7+ 1 67.0542 0.35
  68.9888 C3H2P+ 1 68.9889 -0.48
  74.0151 C6H2+ 1 74.0151 0.12
  75.0229 C6H3+ 1 75.0229 -0.49
  77.0386 C6H5+ 1 77.0386 -0.09
  79.0542 C6H7+ 1 79.0542 0.3
  83.0492 C5H7O+ 1 83.0491 0.35
  89.0387 C7H5+ 1 89.0386 1.5
  91.0543 C7H7+ 1 91.0542 0.37
  92.0257 C6H4O+ 1 92.0257 0.48
  93.0335 C6H5O+ 1 93.0335 -0.34
  95.0046 C5H4P+ 1 95.0045 0.7
  95.0492 C6H7O+ 1 95.0491 0.41
  103.0542 C8H7+ 1 103.0542 0.03
  105.0448 C6H5N2+ 1 105.0447 0.43
  107.0047 C6H4P+ 1 107.0045 1.56
  111.0441 C6H7O2+ 2 111.0441 0.13
  115.0542 C9H7+ 1 115.0542 -0.06
  121.0284 C7H5O2+ 2 121.0284 -0.3
  121.0397 C6H5N2O+ 1 121.0396 0.25
  128.0621 C10H8+ 1 128.0621 0.14
  133.0204 C8H6P+ 1 133.0202 1.7
  152.062 C12H8+ 1 152.0621 -0.08
  153.07 C12H9+ 1 153.0699 0.81
  157.0205 C10H6P+ 1 157.0202 2.46
  169.0651 C12H9O+ 1 169.0648 2.06
  170.0282 C11H7P+ 1 170.028 1.36
  183.036 C12H8P+ 1 183.0358 0.8
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  50.0151 7577 21
  51.023 23299.4 64
  53.0022 28777.4 80
  53.0386 5655.8 15
  53.9975 7382.5 20
  55.0179 650.1 1
  55.0542 1541.1 4
  57.0699 1112.4 3
  62.0152 423.6 1
  63.0229 1628 4
  65.0386 358666.1 999
  67.0542 1524.6 4
  68.9888 4156.3 11
  74.0151 1285.9 3
  75.0229 2408 6
  77.0386 7760.3 21
  79.0542 1312.4 3
  83.0492 1798.8 5
  89.0387 410.6 1
  91.0543 2480.2 6
  92.0257 435.6 1
  93.0335 2286.2 6
  95.0046 2465.7 6
  95.0492 11286.8 31
  103.0542 478.2 1
  105.0448 8879.5 24
  107.0047 2012.2 5
  111.0441 4947.9 13
  115.0542 4420.9 12
  121.0284 2713.9 7
  121.0397 8149.9 22
  128.0621 3943.7 10
  133.0204 405.2 1
  152.062 4461.5 12
  153.07 1292.1 3
  157.0205 1616.4 4
  169.0651 465.6 1
  170.0282 1930.3 5
  183.036 413.9 1
//

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